N-({1-[2-(dimethyl-1,2-oxazol-4-yl)acetyl]-4-hydroxyazepan-4-yl}methyl)methanesulfonamide

• ChemBase ID: 333222
• Molecular Formular: C15H25N3O5S
• Molecular Mass: 359.4411
• Monoisotopic Mass: 359.15149192
• SMILES: c1(CC(=O)N2CCC(CNS(=O)(=O)C)(O)CCC2)c(onc1C)C
• Canonical SMILES: O=C(N1CCCC(CC1)(O)CNS(=O)(=O)C)Cc1c(C)noc1C
• InChI: InChI=1S/C15H25N3O5S/c1-11-13(12(2)23-17-11)9-14(19)18-7-4-5-15(20,6-8-18)10-16-24(3,21)22/h16,20H,4-10H2,1-3H3
• InChIKey: QPJXTHCFBSLDNL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-({1-[2-(dimethyl-1,2-oxazol-4-yl)acetyl]-4-hydroxyazepan-4-yl}methyl)methanesulfonamide
• IUPAC Traditional name: N-({1-[2-(dimethyl-1,2-oxazol-4-yl)acetyl]-4-hydroxyazepan-4-yl}methyl)methanesulfonamide
• Synonyms: N-({1-[(3,5-dimethyl-4-isoxazolyl)acetyl]-4-hydroxy-4-azepanyl}methyl)methanesulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.957918
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.7770879
• LogD (pH = 7.4): -1.7780907
• Log P: -1.7770269
• Molar Refractivity: 89.4175 cm^3
• Polarizability: 34.81446 Å^3
• Polar Surface Area: 112.74 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: -1.05
• LOG S: -2.23
• Polar Surface Area: 112.74 Å^2
• Rotatable Bonds: 4